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9-Methoxy-9-Borabicyclo[3.3.1]Nonane
CAS: 38050-71-4 | C9H17BO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38050-71-4
Molecular Formula:
C9H17BO
Molecular Weight:
152.046 g/mol
Names and Synonyms:
9-Methoxy-9-Borabicyclo[3.3.1]Nonane
9-Borabicyclo[3.3.1]nonane, 9-methoxy-
9-Methoxy-9-borabicyclo[3.3.1]nonane
B-Methoxy-9-borabicyclo[3.3.1]nonane
B-Methoxy-9-borabicyclo[3.3.1]nonane
9-Methoxy-BBN
B-Methoxy-9-BBN
9-MeO-9-BBN
Identifiers:
SMILES:
COB1C2CCCC1CCC2
InChI:
InChI=1S/C9H17BO/c1-11-10-8-4-2-5-9(10)7-3-6-8/h8-9H,2-7H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.05 g/mol | Legacy Database |
| cas-boiling-point | 57-58 °C @ Press: 7 Torr | Legacy Database | |
| cas-canonical-smile | O(B1C2CCCC1CCC2)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H17BO/c1-11-10-8-4-2-5-9(10)7-3-6-8/h8-9H,2-7H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=UNGDGQYONLTNJZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 9-Methoxy-9-borabicyclo[3.3.1]nonane | Legacy Database | |
| LogP | 2.732500000000001 | RDKit | |
| Molecular | Molecular Weight | 152.046 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.13724556399998 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Molar | Molar Refractivity | 47.96500000000003 | RDKit |
